Dr. Benedetta Mennucci

Born in 1969, studied chemistry and obtained Ph.D. in chemistry at the University of Pisa, Italy, in 1998. From June 1998 resarcher in physical Chemistry at the Department of Chenistry of the University of Pisa. Since his degree in Chemistry (obtained in 1994) Benedetta Mennucci has published over 40 scientific articles, monographs and monographic reviews.

Interests: Theoretical study of molecular systems in solution; elaboration of computational models to describe solvent-induced interactions and to include them in the quantum-mechanical description of the solute. Such studies have led to the implementation of a computational model known as IEF-PCM which is now enclosed into several well-known packages (GAMESS, Gaussian, Dalton). The algorithm can treat a large variety of solvents, going from standard isotropic liquids to anisotropic (i.e. liquid crystals) and ionic solutions, different solvents with a contact surface, etc. Passing to the applications, the model can be successfully used: to compute many molecular properties (it infact includes analytical derivatives of various order and nature), to study spectroscopic phenomena of various nature, reaction mechanisms of thermal and photochemical type, properties and time-dependent relaxations of electronically excited states, etc. In particular in the last years the activity has been centered on solvent effects on the structural, dynamical and chemical properties of molecular systems with more attention to their electric, magnetic and chiral response functions: when time-dependent phenomena occur an eventual nonequilibrium situation between solute and solvent can be considered so to get a more realistic description of the interactions between them.